(1S,5R)-3-[3-(3-methoxyphenyl)propanoyl]-3,9-diazabicyclo[3.3.2]decan-10-one

C18H24N2O3 — CID 77094977

IUPAC(1S,5R)-3-[3-(3-methoxyphenyl)propanoyl]-3,9-diazabicyclo[3.3.2]decan-10-one
SMILESCOc1cccc(CCC(=O)N2C[C@@H]3CCC[C@H](C2)C(=O)N3)c1
InChIInChI=1S/C18H24N2O3/c1-23-16-7-2-4-13(10-16)8-9-17(21)20-11-14-5-3-6-15(12-20)19-18(14)22/h2,4,7,10,14-15H,3,5-6,8-9,11-12H2,1H3,(H,19,22)/t14-,15+/m1/s1
InChIKeyXJJSEWPMGIMOHE-CABCVRRESA-N
MW316.40 g/mol
LogP1.75
Rot. Bonds4

About (1S,5R)-3-[3-(3-methoxyphenyl)propanoyl]-3,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-3-[3-(3-methoxyphenyl)propanoyl]-3,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 77094977) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is (1S,5R)-3-[3-(3-methoxyphenyl)propanoyl]-3,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-3-[3-(3-methoxyphenyl)propanoyl]-3,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID77094977
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name(1S,5R)-3-[3-(3-methoxyphenyl)propanoyl]-3,9-diazabicyclo[3.3.2]decan-10-one
SMILESCOc1cccc(CCC(=O)N2C[C@@H]3CCC[C@H](C2)C(=O)N3)c1
InChIInChI=1S/C18H24N2O3/c1-23-16-7-2-4-13(10-16)8-9-17(21)20-11-14-5-3-6-15(12-20)19-18(14)22/h2,4,7,10,14-15H,3,5-6,8-9,11-12H2,1H3,(H,19,22)/t14-,15+/m1/s1
InChIKeyXJJSEWPMGIMOHE-CABCVRRESA-N
XLogP1.75
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,5R)-3-[3-(3-methoxyphenyl)propanoyl]-3,9-diazabicyclo[3.3.2]decan-10-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 79410444
1-[(3S)-3-aminopiperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 124628214
1-[3-(3-methoxyphenyl)propanoyl]piperidin-3-one
CID 112536109
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 119412755
1-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 110396864
1-(4-acetyl-1,4-diazepan-1-yl)-3-(3-methoxyphenyl)propan-1-one
CID 110738740
N-[1-[3-(3-methoxyphenyl)propanoyl]piperidin-4-yl]cyclobutanecarboxamide
CID 110822113
3-(3-methoxyphenyl)-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one
CID 110796477
1-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 110796689
3-(3-methoxyphenyl)-1-(4-propanoylpiperidin-1-yl)propan-1-one
CID 112536925
3-(3-methoxyphenyl)-1-(1,3-oxazinan-3-yl)propan-1-one
CID 110739650
1-[4-(2,5-dimethylpyrrol-1-yl)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 110721211

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[3-(3-methoxyphenyl)propanoyl]-3,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-3-[3-(3-methoxyphenyl)propanoyl]-3,9-diazabicyclo[3.3.2]decan-10-one (CID 77094977) is (1S,5R)-3-[3-(3-methoxyphenyl)propanoyl]-3,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-3-[3-(3-methoxyphenyl)propanoyl]-3,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-3-[3-(3-methoxyphenyl)propanoyl]-3,9-diazabicyclo[3.3.2]decan-10-one is COc1cccc(CCC(=O)N2C[C@@H]3CCC[C@H](C2)C(=O)N3)c1.
What is the InChIKey of (1S,5R)-3-[3-(3-methoxyphenyl)propanoyl]-3,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is XJJSEWPMGIMOHE-CABCVRRESA-N. The full InChI is InChI=1S/C18H24N2O3/c1-23-16-7-2-4-13(10-16)8-9-17(21)20-11-14-5-3-6-15(12-20)19-18(14)22/h2,4,7,10,14-15H,3,5-6,8-9,11-12H2,1H3,(H,19,22)/t14-,15+/m1/s1.
What are the key properties of (1S,5R)-3-[3-(3-methoxyphenyl)propanoyl]-3,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-3-[3-(3-methoxyphenyl)propanoyl]-3,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 316.40 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[3-(3-methoxyphenyl)propanoyl]-3,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 77094977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).